(Z)-hexadec-9-enethioic S-acid

C16H30OS — CID 121337660

IUPAC(Z)-hexadec-9-enethioic S-acid
SMILESCCCCCC/C=C\CCCCCCCC(=O)S
InChIInChI=1S/C16H30OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-
InChIKeyVVTYRXAKRGTCKO-FPLPWBNLSA-N
MW270.48 g/mol
LogP5.70
Rot. Bonds13

About (Z)-hexadec-9-enethioic S-acid

(Z)-hexadec-9-enethioic S-acid (PubChem CID 121337660) has the molecular formula C16H30OS and a molecular weight of 270.48 g/mol. Its IUPAC name is (Z)-hexadec-9-enethioic S-acid.

Molecular Properties

Compound Name(Z)-hexadec-9-enethioic S-acid
PubChem CID121337660
Molecular FormulaC16H30OS
Molecular Weight270.48 g/mol
Exact Mass270.20
IUPAC Name(Z)-hexadec-9-enethioic S-acid
SMILESCCCCCC/C=C\CCCCCCCC(=O)S
InChIInChI=1S/C16H30OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-
InChIKeyVVTYRXAKRGTCKO-FPLPWBNLSA-N
XLogP5.70
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.48
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(9Z,11E)-octadeca-9,11-dienethioic S-acid
CID 176896709
(E)-triacont-15-ene-8,23-dione
CID 11849500
(E)-nonadec-12-en-9-one
CID 15584258
(6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-one
CID 58205069
hexacosa-17,20-dien-9-one
CID 163047379
(20Z,23Z)-triaconta-20,23-dien-10-one
CID 126495161
(Z)-(113C)octadec-9-enamide
CID 175811454
decanoic acid;(Z)-octadec-9-enoic acid;octanoic acid
CID 160959811
(Z)-henicos-10-enoic acid
CID 171117696
triacont-6-enoic acid
CID 169276816
octadec-9-enamide
CID 75990485
henicos-9-en-2-one
CID 91100997

Frequently Asked Questions

What is the IUPAC name of (Z)-hexadec-9-enethioic S-acid?
The IUPAC name of (Z)-hexadec-9-enethioic S-acid (CID 121337660) is (Z)-hexadec-9-enethioic S-acid.
What is the SMILES notation for (Z)-hexadec-9-enethioic S-acid?
The canonical SMILES for (Z)-hexadec-9-enethioic S-acid is CCCCCC/C=C\CCCCCCCC(=O)S.
What is the InChIKey of (Z)-hexadec-9-enethioic S-acid?
The InChIKey is VVTYRXAKRGTCKO-FPLPWBNLSA-N. The full InChI is InChI=1S/C16H30OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-.
What are the key properties of (Z)-hexadec-9-enethioic S-acid?
(Z)-hexadec-9-enethioic S-acid has a molecular weight of 270.48 g/mol, XLogP of 5.70, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-hexadec-9-enethioic S-acid is sourced from PubChem (CID 121337660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).